checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report





Datablock: s92


Bond precision:
   C-C = 0.0036 A
Wavelength=0.71073



Cell:
a=10.255(2)
b=11.320(2)
c=12.800(3)



alpha=83.74(3)
beta=72.10(3)
gamma=66.53(3)


Temperature: 
150 K






Calculated
Reported


Volume
1296.9(6)
1296.8(5)


Space group
P -1       
P-1        


Hall group
-P 1       
 ?         

Moiety formula
C46 H64 N6 O14 P6

 ?                                                             

Sum formula
C46 H64 N6 O14 P6

C46 H64 N6 O14 P6



Mr
1110.85
1110.85



Dx,g cm-3
1.422
1.422



Z
1
1



Mu (mm-1)
0.278
0.278



F000
584.0
584.0


F000'
584.87




h,k,lmax
13,14,16
13,14,16


Nref
5933        
5869        


Tmin,Tmax
0.948,0.973
0.926,0.973


Tmin'
0.925




Correction method=  ?




Data completeness= 0.989
Theta(max)= 27.440



R(reflections)= 0.0534(  4608)
wR2(reflections)= 0.1460(  5869)


S = 1.012
Npar= 454


The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
ABSTM02_ALERT_3_A  Test not performed as the _exptl_absorpt_correction_type
            has not been identified. See test ABSTY_01.
Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.59 Ratio
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
Alert level G
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .          ?
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Publication of your CIF in IUCr journals


A basic structural check has been run on your CIF.
These basic checks will be run on all CIFs submitted for publication in
IUCr journals (Acta Crystallographica, Journal of Applied Crystallography,
Journal of Synchrotron Radiation); however, if you intend to submit to Acta
Crystallographica Section C or E, you should make sure that
full publication
checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.
PLATON version of 19/05/2009; check.def file version of 13/05/2009

Datablock s92 - ellipsoid plot





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